tert-butyl N-[1-[1-[2-(2,6-dimethylmorpholin-4-yl)-3-methylbutanoyl]pyrrolidin-3-yl]ethyl]carbamate

C22H41N3O4 — CID 75449078

IUPACtert-butyl N-[1-[1-[2-(2,6-dimethylmorpholin-4-yl)-3-methylbutanoyl]pyrrolidin-3-yl]ethyl]carbamate
SMILESCC1CN(C(C(=O)N2CCC(C(C)NC(=O)OC(C)(C)C)C2)C(C)C)CC(C)O1
InChIInChI=1S/C22H41N3O4/c1-14(2)19(25-11-15(3)28-16(4)12-25)20(26)24-10-9-18(13-24)17(5)23-21(27)29-22(6,7)8/h14-19H,9-13H2,1-8H3,(H,23,27)
InChIKeySWLOFRKQOCEFLW-UHFFFAOYSA-N
MW411.59 g/mol
LogP2.88
Rot. Bonds5

About tert-butyl N-[1-[1-[2-(2,6-dimethylmorpholin-4-yl)-3-methylbutanoyl]pyrrolidin-3-yl]ethyl]carbamate

tert-butyl N-[1-[1-[2-(2,6-dimethylmorpholin-4-yl)-3-methylbutanoyl]pyrrolidin-3-yl]ethyl]carbamate (PubChem CID 75449078) has the molecular formula C22H41N3O4 and a molecular weight of 411.59 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[2-(2,6-dimethylmorpholin-4-yl)-3-methylbutanoyl]pyrrolidin-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-[2-(2,6-dimethylmorpholin-4-yl)-3-methylbutanoyl]pyrrolidin-3-yl]ethyl]carbamate
PubChem CID75449078
Molecular FormulaC22H41N3O4
Molecular Weight411.59 g/mol
Exact Mass411.31
IUPAC Nametert-butyl N-[1-[1-[2-(2,6-dimethylmorpholin-4-yl)-3-methylbutanoyl]pyrrolidin-3-yl]ethyl]carbamate
SMILESCC1CN(C(C(=O)N2CCC(C(C)NC(=O)OC(C)(C)C)C2)C(C)C)CC(C)O1
InChIInChI=1S/C22H41N3O4/c1-14(2)19(25-11-15(3)28-16(4)12-25)20(26)24-10-9-18(13-24)17(5)23-21(27)29-22(6,7)8/h14-19H,9-13H2,1-8H3,(H,23,27)
InChIKeySWLOFRKQOCEFLW-UHFFFAOYSA-N
XLogP2.88
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-[2-(2,6-dimethylmorpholin-4-yl)-3-methylbutanoyl]pyrrolidin-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-[2-(2,6-dimethylmorpholin-4-yl)-3-methylbutanoyl]pyrrolidin-3-yl]ethyl]carbamate (CID 75449078) is tert-butyl N-[1-[1-[2-(2,6-dimethylmorpholin-4-yl)-3-methylbutanoyl]pyrrolidin-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-[2-(2,6-dimethylmorpholin-4-yl)-3-methylbutanoyl]pyrrolidin-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-[2-(2,6-dimethylmorpholin-4-yl)-3-methylbutanoyl]pyrrolidin-3-yl]ethyl]carbamate is CC1CN(C(C(=O)N2CCC(C(C)NC(=O)OC(C)(C)C)C2)C(C)C)CC(C)O1.
What is the InChIKey of tert-butyl N-[1-[1-[2-(2,6-dimethylmorpholin-4-yl)-3-methylbutanoyl]pyrrolidin-3-yl]ethyl]carbamate?
The InChIKey is SWLOFRKQOCEFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N3O4/c1-14(2)19(25-11-15(3)28-16(4)12-25)20(26)24-10-9-18(13-24)17(5)23-21(27)29-22(6,7)8/h14-19H,9-13H2,1-8H3,(H,23,27).
What are the key properties of tert-butyl N-[1-[1-[2-(2,6-dimethylmorpholin-4-yl)-3-methylbutanoyl]pyrrolidin-3-yl]ethyl]carbamate?
tert-butyl N-[1-[1-[2-(2,6-dimethylmorpholin-4-yl)-3-methylbutanoyl]pyrrolidin-3-yl]ethyl]carbamate has a molecular weight of 411.59 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-[2-(2,6-dimethylmorpholin-4-yl)-3-methylbutanoyl]pyrrolidin-3-yl]ethyl]carbamate is sourced from PubChem (CID 75449078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).